benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate

C21H21NO6S2 — CID 10575415

IUPACbenzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2OC3(C[S@@](=O)c4ccccc4[S@](=O)C3)O[C@@H]2C1
InChIInChI=1S/C21H21NO6S2/c23-20(26-12-15-6-2-1-3-7-15)22-10-16-17(11-22)28-21(27-16)13-29(24)18-8-4-5-9-19(18)30(25)14-21/h1-9,16-17H,10-14H2/t16-,17+,29-,30-/m1/s1
InChIKeyLAUYDHKSOXOBJW-DVGQZURDSA-N
MW447.53 g/mol
LogP2.05
Rot. Bonds2

About benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate

benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate (PubChem CID 10575415) has the molecular formula C21H21NO6S2 and a molecular weight of 447.53 g/mol. Its IUPAC name is benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate
PubChem CID10575415
Molecular FormulaC21H21NO6S2
Molecular Weight447.53 g/mol
Exact Mass447.08
IUPAC Namebenzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2OC3(C[S@@](=O)c4ccccc4[S@](=O)C3)O[C@@H]2C1
InChIInChI=1S/C21H21NO6S2/c23-20(26-12-15-6-2-1-3-7-15)22-10-16-17(11-22)28-21(27-16)13-29(24)18-8-4-5-9-19(18)30(25)14-21/h1-9,16-17H,10-14H2/t16-,17+,29-,30-/m1/s1
InChIKeyLAUYDHKSOXOBJW-DVGQZURDSA-N
XLogP2.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate with MolForge

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Related Compounds

benzyl (3S,4R)-3-[[(1S,5S)-1,5-dioxo-2H-1lambda4,5lambda4-benzodithiepin-3-yl]oxy]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10792484
tert-butyl (1S,2S,6R,7S)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 11385841
benzyl (3S,4R)-3-[(1,5-dioxo-2H-1lambda4,5lambda4-benzodithiepin-3-yl)oxy]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 101045813

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate?
The IUPAC name of benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate (CID 10575415) is benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate.
What is the SMILES notation for benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate?
The canonical SMILES for benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2OC3(C[S@@](=O)c4ccccc4[S@](=O)C3)O[C@@H]2C1.
What is the InChIKey of benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate?
The InChIKey is LAUYDHKSOXOBJW-DVGQZURDSA-N. The full InChI is InChI=1S/C21H21NO6S2/c23-20(26-12-15-6-2-1-3-7-15)22-10-16-17(11-22)28-21(27-16)13-29(24)18-8-4-5-9-19(18)30(25)14-21/h1-9,16-17H,10-14H2/t16-,17+,29-,30-/m1/s1.
What are the key properties of benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate?
benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate has a molecular weight of 447.53 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3'aS,5R,6'aR)-1,5-dioxospiro[2,4-dihydro-1λ4,5λ4-benzodithiepine-3,2'-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole]-5'-carboxylate is sourced from PubChem (CID 10575415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).